2-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 828651
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)CC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CN1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C19H27N3O4/c1-26-16-5-3-2-4-14(16)11-21-17(23)12-22-13-19(6-8-20-9-7-19)10-15(22)18(24)25/h2-5,15,20H,6-13H2,1H3,(H,21,23)(H,24,25)
• InChIKey: ALUMARRHGLOXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-{2-[(2-methoxybenzyl)amino]-2-oxoethyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3301829
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.174518
• LogD (pH = 7.4): -3.4838524
• Log P: -2.2893474
• Molar Refractivity: 97.3382 cm^3
• Polarizability: 38.276424 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.91
• LOG S: -4.68
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6